2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone

C19H18N6O3S2 — CID 5128261

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCOC(COn2nnc3cccnc32)C1
InChIInChI=1S/C19H18N6O3S2/c26-17(12-29-19-21-14-4-1-2-6-16(14)30-19)24-8-9-27-13(10-24)11-28-25-18-15(22-23-25)5-3-7-20-18/h1-7,13H,8-12H2
InChIKeyUPZALXVWXNERGD-UHFFFAOYSA-N
MW442.53 g/mol
LogP1.88
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone (PubChem CID 5128261) has the molecular formula C19H18N6O3S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
PubChem CID5128261
Molecular FormulaC19H18N6O3S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCOC(COn2nnc3cccnc32)C1
InChIInChI=1S/C19H18N6O3S2/c26-17(12-29-19-21-14-4-1-2-6-16(14)30-19)24-8-9-27-13(10-24)11-28-25-18-15(22-23-25)5-3-7-20-18/h1-7,13H,8-12H2
InChIKeyUPZALXVWXNERGD-UHFFFAOYSA-N
XLogP1.88
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2H-benzotriazol-5-yl-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 6413056
2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
CID 3836749
methyl 2-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbonyl]amino]benzoate
CID 3475985
[4-(1H-pyrazol-5-yl)phenyl]-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 3561816
methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate
CID 3689884
3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one
CID 3429619
N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide
CID 3785464
4-methyl-7-[2-oxo-2-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethoxy]chromen-2-one
CID 3711655
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257190
(6-chloro-2H-chromen-3-yl)-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 3375909
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one
CID 3758604
[5-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methyl]furan-2-yl]methyl acetate
CID 74226222

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone (CID 5128261) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1CCOC(COn2nnc3cccnc32)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone?
The InChIKey is UPZALXVWXNERGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S2/c26-17(12-29-19-21-14-4-1-2-6-16(14)30-19)24-8-9-27-13(10-24)11-28-25-18-15(22-23-25)5-3-7-20-18/h1-7,13H,8-12H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone has a molecular weight of 442.53 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 5128261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).